Abstract
Since using nanoscale structures as drug delivery systems overcome issues of drug solubility during cell targeting, molecular dynamics (MD) simulation has been applied to get precise on the capability of Graphydine oxide (GDYO) nanosheet to load Idarubicin (IDR) drug. It is found the strong attraction between IDR and GDYO originates from the significant decreasing of the vdW interaction energy which reveals the GDYO is a suitable carrier for delivery of Idarubicin therapeutic agent. It is observed IDR drug non-covalently lands on the GDYO surface through the hydrophobic π-π stacking interaction. Well-tempered metadynamics simulation also provides the binding free energy profile of IDR drug during the adsorption on the nanosheet surface. Furthermore, mechanism of biomembrane penetration of Graphydine oxide nanosheet loaded with IDR anticancer drug is investigated by MD simulation. The results show that the diffusion of IDR-GDYO complex above the POPC bilayer occurs without persist physical contacts between GDYO and POPC bilayer at the initial time of simulation. Detailed geometrical considerations reveal IDR adsorbed molecule still remains in conjugation with Graphydine oxide in the membrane/water interface until the end of simulation time. In other words, the adsorbed biomolecule with assistance of Graphydine oxide as a vehicle approaches to the membrane surface.
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